============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 78.735 17.325 0.314 -99.200 -91.000 TRP 5 1.040 76.576 14.199 -2.250 -99.200 -91.000 TRP6 5 1.020 75.050 14.187 -0.464 -99.200 -91.000 PHE 29 1.000 69.351 1.679 8.571 -99.200 -91.000 TYR 76 0.840 78.050 3.401 -8.520 -99.200 -91.000 HIS 77 0.900 73.920 2.392 -14.407 -99.200 -91.000 HIS 90 0.900 89.185 -16.785 -26.659 -99.200 -91.000 HIS 91 0.900 89.379 -14.375 -30.014 -99.200 -91.000 HIS 92 0.900 95.764 -14.177 -30.938 -99.200 -91.000 HIS 93 0.900 97.912 -22.811 -27.852 -99.200 -91.000 HIS 94 0.900 100.249 -15.950 -31.790 -99.200 -91.000 HIS 95 0.900 105.070 -20.285 -35.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA17 MET 1 HA -0.01 -0.05 0.12 -0.75 4.52 3.82 2jsxA17 MET 1 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.10 2jsxA17 MET 1 HB3 -0.01 -0.04 0.12 -0.04 2.03 2.06 2jsxA17 MET 1 HG2 -0.01 -0.02 0.04 -0.04 2.63 2.60 2jsxA17 MET 1 HG3 -0.01 0.01 0.03 -0.04 2.56 2.55 2jsxA17 MET 1 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 2jsxA17 HIS 2 H 0.02 0.34 -0.08 -0.55 8.41 8.15 2jsxA17 HIS 2 HA -0.16 0.04 0.77 -0.75 4.63 4.53 2jsxA17 HIS 2 HB2 -0.23 0.03 -0.17 -0.04 3.26 2.86 2jsxA17 HIS 2 HB3 -0.18 0.03 0.12 -0.04 3.20 3.12 2jsxA17 HIS 2 HD2 -0.24 0.08 -0.25 -0.04 6.97 6.51 2jsxA17 HIS 2 HE1 -2.68 0.00 -0.10 -0.04 7.75 4.93 2jsxA17 THR 3 H -0.15 0.09 -0.06 -0.55 8.28 7.62 2jsxA17 THR 3 HA -0.02 0.20 0.83 -0.75 4.39 4.65 2jsxA17 THR 3 HB -0.04 -0.06 0.19 -0.04 4.32 4.36 2jsxA17 THR 3 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2jsxA17 ASN 4 H -0.11 0.17 0.11 -0.55 8.53 8.15 2jsxA17 ASN 4 HA -0.02 0.09 0.56 -0.75 4.76 4.63 2jsxA17 ASN 4 HB2 0.04 0.12 -0.14 -0.04 2.88 2.86 2jsxA17 ASN 4 HB3 0.03 -0.06 -0.03 -0.04 2.79 2.70 2jsxA17 ASN 4 HD21 0.10 0.04 0.07 -0.04 7.03 7.21 2jsxA17 ASN 4 HD22 0.11 0.01 0.03 -0.04 7.74 7.85 2jsxA17 TRP 5 H 0.50 0.20 0.12 -0.55 7.97 8.24 2jsxA17 TRP 5 HA -0.09 0.26 1.17 -0.75 4.62 5.21 2jsxA17 TRP 5 HB2 -0.07 0.14 -0.38 -0.04 3.23 2.88 2jsxA17 TRP 5 HB3 -0.20 -0.10 -0.30 -0.04 3.23 2.59 2jsxA17 TRP 5 HD1 -0.03 -0.07 0.08 -0.04 7.22 7.16 2jsxA17 TRP 5 HE1 0.12 0.01 -0.06 -0.04 10.20 10.24 2jsxA17 TRP 5 HE3 0.01 -0.07 -0.36 -0.04 7.59 7.12 2jsxA17 TRP 5 HZ2 0.10 -0.00 -0.07 -0.04 7.44 7.43 2jsxA17 TRP 5 HZ3 0.07 0.09 -0.09 -0.04 7.13 7.15 2jsxA17 TRP 5 HH2 0.07 0.01 -0.06 -0.04 7.19 7.17 2jsxA17 GLN 6 H 0.11 0.74 0.39 -0.55 8.47 9.16 2jsxA17 GLN 6 HA -0.00 0.13 1.01 -0.75 4.36 4.74 2jsxA17 GLN 6 HB2 -0.03 0.04 0.03 -0.04 2.15 2.15 2jsxA17 GLN 6 HB3 0.04 -0.02 0.02 -0.04 2.02 2.02 2jsxA17 GLN 6 HG2 0.02 0.16 0.22 -0.04 2.40 2.76 2jsxA17 GLN 6 HG3 -0.06 -0.03 0.05 -0.04 2.39 2.32 2jsxA17 GLN 6 HE21 -0.01 0.55 0.04 -0.04 6.97 7.50 2jsxA17 GLN 6 HE22 -0.06 -0.20 0.04 -0.04 7.69 7.43 2jsxA17 VAL 7 H -0.06 0.15 0.24 -0.55 8.24 8.02 2jsxA17 VAL 7 HA -0.19 0.37 1.18 -0.75 4.13 4.73 2jsxA17 VAL 7 HB -0.17 0.03 0.02 -0.04 2.12 1.96 2jsxA17 VAL 7 HG13 -0.43 -0.00 -0.12 -0.04 0.97 0.37 2jsxA17 VAL 7 HG23 -0.08 -0.01 -0.00 -0.04 0.95 0.81 2jsxA17 CYS 8 H -0.09 0.80 0.41 -0.55 8.50 9.07 2jsxA17 CYS 8 HA 0.03 0.21 0.86 -0.75 4.58 4.92 2jsxA17 CYS 8 HB2 -0.09 -0.02 -0.14 -0.04 2.97 2.68 2jsxA17 CYS 8 HB3 -0.06 -0.03 0.01 -0.04 2.97 2.85 2jsxA17 SER 9 H -0.02 0.51 0.33 -0.55 8.46 8.73 2jsxA17 SER 9 HA -0.03 0.40 1.26 -0.75 4.49 5.36 2jsxA17 SER 9 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.93 2jsxA17 SER 9 HB3 -0.03 -0.02 0.18 -0.04 3.93 4.01 2jsxA17 LEU 10 H -0.02 0.75 0.42 -0.55 8.37 8.98 2jsxA17 LEU 10 HA -0.01 0.33 1.13 -0.75 4.35 5.04 2jsxA17 LEU 10 HB2 -0.00 -0.07 0.11 -0.04 1.64 1.64 2jsxA17 LEU 10 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 2jsxA17 LEU 10 HG -0.02 0.01 -0.35 -0.04 1.64 1.23 2jsxA17 LEU 10 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.74 2jsxA17 LEU 10 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 2jsxA17 VAL 11 H -0.00 0.69 0.23 -0.55 8.24 8.60 2jsxA17 VAL 11 HA 0.00 0.21 1.01 -0.75 4.13 4.59 2jsxA17 VAL 11 HB 0.00 -0.08 0.23 -0.04 2.12 2.23 2jsxA17 VAL 11 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 2jsxA17 VAL 11 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 2jsxA17 VAL 12 H 0.00 0.86 0.30 -0.55 8.24 8.85 2jsxA17 VAL 12 HA 0.01 0.17 0.96 -0.75 4.13 4.51 2jsxA17 VAL 12 HB 0.01 -0.07 0.19 -0.04 2.12 2.21 2jsxA17 VAL 12 HG13 0.02 0.01 -0.24 -0.04 0.97 0.71 2jsxA17 VAL 12 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 2jsxA17 GLN 13 H 0.00 0.85 0.44 -0.55 8.47 9.22 2jsxA17 GLN 13 HA 0.01 0.18 0.95 -0.75 4.36 4.74 2jsxA17 GLN 13 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 2jsxA17 GLN 13 HB3 0.00 -0.14 0.36 -0.04 2.02 2.21 2jsxA17 GLN 13 HG2 0.00 0.04 -0.07 -0.04 2.40 2.33 2jsxA17 GLN 13 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 2jsxA17 GLN 13 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2jsxA17 GLN 13 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2jsxA17 ALA 14 H 0.01 0.91 0.41 -0.55 8.40 9.18 2jsxA17 ALA 14 HA 0.01 0.28 1.03 -0.75 4.34 4.91 2jsxA17 ALA 14 HB3 0.01 -0.03 -0.18 -0.04 1.41 1.17 2jsxA17 LYS 15 H 0.01 0.34 0.20 -0.55 8.42 8.41 2jsxA17 LYS 15 HA 0.00 0.11 0.68 -0.75 4.32 4.36 2jsxA17 LYS 15 HB2 0.01 -0.03 0.17 -0.04 1.87 1.98 2jsxA17 LYS 15 HB3 0.00 -0.11 0.01 -0.04 1.79 1.65 2jsxA17 LYS 15 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2jsxA17 LYS 15 HG3 0.00 0.05 0.05 -0.04 1.46 1.53 2jsxA17 LYS 15 HD2 0.01 0.17 0.16 -0.04 1.69 1.99 2jsxA17 LYS 15 HD3 0.01 -0.07 0.06 -0.04 1.68 1.64 2jsxA17 LYS 15 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2jsxA17 LYS 15 HE3 0.01 0.15 -0.02 -0.04 2.99 3.09 2jsxA17 SER 16 H 0.00 0.27 0.26 -0.55 8.46 8.45 2jsxA17 SER 16 HA 0.00 0.08 0.36 -0.75 4.49 4.18 2jsxA17 SER 16 HB2 0.00 0.17 0.11 -0.04 3.95 4.20 2jsxA17 SER 16 HB3 0.00 -0.07 0.16 -0.04 3.93 3.97 2jsxA17 GLU 17 H 0.00 0.14 -0.08 -0.55 8.60 8.11 2jsxA17 GLU 17 HA 0.00 0.12 0.37 -0.75 4.29 4.03 2jsxA17 GLU 17 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 2jsxA17 GLU 17 HB3 0.00 0.03 0.09 -0.04 1.99 2.08 2jsxA17 GLU 17 HG2 0.00 -0.08 0.03 -0.04 2.34 2.25 2jsxA17 GLU 17 HG3 0.00 0.04 -0.17 -0.04 2.34 2.17 2jsxA17 ARG 18 H 0.00 0.26 -0.70 -0.55 8.46 7.47 2jsxA17 ARG 18 HA 0.00 0.19 0.78 -0.75 4.34 4.56 2jsxA17 ARG 18 HB2 0.00 -0.01 -0.06 -0.04 1.90 1.80 2jsxA17 ARG 18 HB3 0.01 0.09 0.04 -0.04 1.80 1.89 2jsxA17 ARG 18 HG2 0.01 -0.13 0.10 -0.04 1.67 1.61 2jsxA17 ARG 18 HG3 0.00 0.04 0.05 -0.04 1.67 1.73 2jsxA17 ARG 18 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.13 2jsxA17 ARG 18 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 2jsxA17 ILE 19 H 0.00 0.41 -0.31 -0.55 8.25 7.79 2jsxA17 ILE 19 HA 0.01 0.02 0.21 -0.75 4.18 3.67 2jsxA17 ILE 19 HB 0.00 0.28 0.19 -0.04 1.89 2.32 2jsxA17 ILE 19 HG12 0.01 -0.05 -0.17 -0.04 1.49 1.24 2jsxA17 ILE 19 HG13 0.00 0.19 -0.21 -0.04 1.21 1.16 2jsxA17 ILE 19 HG23 0.00 -0.03 -0.19 -0.04 0.93 0.67 2jsxA17 ILE 19 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 2jsxA17 SER 20 H 0.00 0.21 -0.28 -0.55 8.46 7.85 2jsxA17 SER 20 HA -0.00 0.08 0.31 -0.75 4.49 4.12 2jsxA17 SER 20 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 2jsxA17 SER 20 HB3 -0.00 0.05 0.05 -0.04 3.93 3.98 2jsxA17 ASP 21 H -0.00 0.19 -0.27 -0.55 8.40 7.77 2jsxA17 ASP 21 HA -0.01 0.09 0.38 -0.75 4.63 4.33 2jsxA17 ASP 21 HB2 0.00 0.14 0.13 -0.04 2.71 2.94 2jsxA17 ASP 21 HB3 -0.00 0.01 0.03 -0.04 2.70 2.69 2jsxA17 ILE 22 H 0.00 0.51 -0.13 -0.55 8.25 8.09 2jsxA17 ILE 22 HA 0.02 0.04 0.37 -0.75 4.18 3.85 2jsxA17 ILE 22 HB 0.01 0.05 0.03 -0.04 1.89 1.94 2jsxA17 ILE 22 HG12 0.02 -0.13 -0.08 -0.04 1.49 1.26 2jsxA17 ILE 22 HG13 0.01 0.26 -0.04 -0.04 1.21 1.40 2jsxA17 ILE 22 HG23 0.03 -0.00 -0.22 -0.04 0.93 0.70 2jsxA17 ILE 22 HD13 0.01 0.02 -0.15 -0.04 0.88 0.72 2jsxA17 SER 23 H 0.00 0.78 -0.05 -0.55 8.46 8.65 2jsxA17 SER 23 HA 0.01 0.00 0.27 -0.75 4.49 4.02 2jsxA17 SER 23 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2jsxA17 SER 23 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 2jsxA17 THR 24 H -0.02 0.33 -0.41 -0.55 8.28 7.64 2jsxA17 THR 24 HA -0.04 0.05 0.33 -0.75 4.39 3.98 2jsxA17 THR 24 HB -0.03 0.08 0.11 -0.04 4.32 4.44 2jsxA17 THR 24 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.11 2jsxA17 GLN 25 H -0.04 0.33 -0.32 -0.55 8.47 7.89 2jsxA17 GLN 25 HA -0.20 0.06 0.51 -0.75 4.36 3.98 2jsxA17 GLN 25 HB2 -0.02 0.20 0.23 -0.04 2.15 2.51 2jsxA17 GLN 25 HB3 0.01 -0.00 0.03 -0.04 2.02 2.02 2jsxA17 GLN 25 HG2 -0.06 0.01 0.03 -0.04 2.40 2.34 2jsxA17 GLN 25 HG3 -0.08 -0.01 0.04 -0.04 2.39 2.30 2jsxA17 GLN 25 HE21 -0.00 0.24 -0.07 -0.04 6.97 7.10 2jsxA17 GLN 25 HE22 0.01 -0.09 -0.03 -0.04 7.69 7.54 2jsxA17 LEU 26 H -0.00 0.61 -0.05 -0.55 8.37 8.38 2jsxA17 LEU 26 HA 0.31 0.04 0.35 -0.75 4.35 4.29 2jsxA17 LEU 26 HB2 0.04 0.02 0.02 -0.04 1.64 1.69 2jsxA17 LEU 26 HB3 0.11 -0.06 -0.08 -0.04 1.64 1.57 2jsxA17 LEU 26 HG 0.07 0.31 -0.03 -0.04 1.64 1.95 2jsxA17 LEU 26 HD13 0.04 -0.05 -0.19 -0.04 0.93 0.70 2jsxA17 LEU 26 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.95 2jsxA17 ASN 27 H -0.04 0.53 -0.20 -0.55 8.53 8.28 2jsxA17 ASN 27 HA 0.00 0.18 0.46 -0.75 4.76 4.64 2jsxA17 ASN 27 HB2 -0.02 0.02 0.17 -0.04 2.88 3.01 2jsxA17 ASN 27 HB3 -0.05 0.10 0.06 -0.04 2.79 2.86 2jsxA17 ASN 27 HD21 -0.00 -0.15 0.14 -0.04 7.03 6.98 2jsxA17 ASN 27 HD22 0.00 -0.01 0.08 -0.04 7.74 7.77 2jsxA17 ALA 28 H -0.28 0.19 -0.87 -0.55 8.40 6.90 2jsxA17 ALA 28 HA -0.14 -0.01 0.39 -0.75 4.34 3.82 2jsxA17 ALA 28 HB3 -0.42 0.04 0.11 -0.04 1.41 1.10 2jsxA17 PHE 29 H -0.24 0.34 -0.20 -0.55 8.34 7.68 2jsxA17 PHE 29 HA 0.01 0.09 0.54 -0.75 4.62 4.50 2jsxA17 PHE 29 HB2 0.00 0.01 0.06 -0.04 3.15 3.18 2jsxA17 PHE 29 HB3 0.01 -0.03 0.02 -0.04 3.06 3.02 2jsxA17 PHE 29 HD2 0.00 0.04 0.02 -0.04 7.28 7.30 2jsxA17 PHE 29 HE2 0.00 -0.08 -0.17 -0.04 7.38 7.08 2jsxA17 PHE 29 HZ 0.00 -0.02 -0.17 -0.04 7.32 7.09 2jsxA17 PRO 30 HA 0.08 0.06 0.34 -0.51 4.44 4.41 2jsxA17 PRO 30 HB2 0.08 -0.03 0.20 -0.04 2.28 2.49 2jsxA17 PRO 30 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 2jsxA17 PRO 30 HG2 0.08 -0.02 0.13 -0.04 2.03 2.17 2jsxA17 PRO 30 HG3 0.07 0.08 0.14 -0.04 2.03 2.27 2jsxA17 PRO 30 HD2 0.16 0.04 0.17 -0.04 3.68 4.01 2jsxA17 PRO 30 HD3 0.16 0.21 0.31 -0.04 3.65 4.29 2jsxA17 GLY 31 H 0.09 0.26 0.29 -0.55 8.43 8.53 2jsxA17 GLY 31 HA2 0.12 -0.03 0.37 -0.51 4.01 3.96 2jsxA17 GLY 31 HA3 0.11 0.22 0.88 -0.51 4.01 4.70 2jsxA17 CYS 32 H 0.10 0.58 0.05 -0.55 8.50 8.67 2jsxA17 CYS 32 HA 0.04 0.12 0.95 -0.75 4.58 4.94 2jsxA17 CYS 32 HB2 0.10 -0.10 -0.16 -0.04 2.97 2.76 2jsxA17 CYS 32 HB3 0.22 0.18 0.13 -0.04 2.97 3.46 2jsxA17 GLU 33 H 0.01 0.63 0.26 -0.55 8.60 8.95 2jsxA17 GLU 33 HA 0.02 0.18 0.90 -0.75 4.29 4.64 2jsxA17 GLU 33 HB2 0.02 0.03 -0.16 -0.04 2.09 1.94 2jsxA17 GLU 33 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 2jsxA17 GLU 33 HG2 0.00 0.08 -0.32 -0.04 2.34 2.06 2jsxA17 GLU 33 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2jsxA17 VAL 34 H 0.01 0.21 0.09 -0.55 8.24 8.00 2jsxA17 VAL 34 HA 0.01 0.06 0.80 -0.75 4.13 4.24 2jsxA17 VAL 34 HB 0.00 0.01 0.09 -0.04 2.12 2.19 2jsxA17 VAL 34 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.62 2jsxA17 VAL 34 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.89 2jsxA17 ALA 35 H -0.00 0.54 0.37 -0.55 8.40 8.76 2jsxA17 ALA 35 HA -0.00 0.15 0.68 -0.75 4.34 4.41 2jsxA17 ALA 35 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.39 2jsxA17 VAL 36 H -0.00 0.22 0.19 -0.55 8.24 8.10 2jsxA17 VAL 36 HA -0.00 0.20 0.86 -0.75 4.13 4.43 2jsxA17 VAL 36 HB -0.00 -0.07 0.16 -0.04 2.12 2.17 2jsxA17 VAL 36 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.82 2jsxA17 VAL 36 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.85 2jsxA17 SER 37 H 0.00 0.24 0.17 -0.55 8.46 8.33 2jsxA17 SER 37 HA 0.00 0.13 1.03 -0.75 4.49 4.90 2jsxA17 SER 37 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.85 2jsxA17 SER 37 HB3 0.00 0.05 -0.04 -0.04 3.93 3.90 2jsxA17 ASP 38 H 0.00 0.66 0.22 -0.55 8.40 8.73 2jsxA17 ASP 38 HA 0.00 0.17 0.91 -0.75 4.63 4.96 2jsxA17 ASP 38 HB2 0.00 0.06 -0.02 -0.04 2.71 2.71 2jsxA17 ASP 38 HB3 0.00 0.00 0.32 -0.04 2.70 2.98 2jsxA17 ALA 39 H 0.00 0.23 -0.05 -0.55 8.40 8.04 2jsxA17 ALA 39 HA 0.00 0.07 0.53 -0.75 4.34 4.20 2jsxA17 ALA 39 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2jsxA17 PRO 40 HA 0.00 0.07 0.33 -0.51 4.44 4.34 2jsxA17 PRO 40 HB2 0.00 0.07 -0.04 -0.04 2.28 2.28 2jsxA17 PRO 40 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2jsxA17 PRO 40 HG2 0.00 -0.11 0.01 -0.04 2.03 1.89 2jsxA17 PRO 40 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 2jsxA17 PRO 40 HD2 0.00 -0.10 0.14 -0.04 3.68 3.68 2jsxA17 PRO 40 HD3 0.00 0.17 0.12 -0.04 3.65 3.89 2jsxA17 SER 41 H 0.00 0.04 -0.26 -0.55 8.46 7.70 2jsxA17 SER 41 HA 0.00 0.20 0.75 -0.75 4.49 4.69 2jsxA17 SER 41 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 2jsxA17 SER 41 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 2jsxA17 GLY 42 H 0.00 0.21 -0.06 -0.55 8.43 8.04 2jsxA17 GLY 42 HA2 0.00 -0.04 0.33 -0.51 4.01 3.80 2jsxA17 GLY 42 HA3 0.00 0.24 1.01 -0.51 4.01 4.76 2jsxA17 GLN 43 H 0.00 0.26 0.24 -0.55 8.47 8.43 2jsxA17 GLN 43 HA 0.00 0.41 1.10 -0.75 4.36 5.12 2jsxA17 GLN 43 HB2 0.00 -0.09 0.09 -0.04 2.15 2.11 2jsxA17 GLN 43 HB3 0.00 0.01 -0.08 -0.04 2.02 1.91 2jsxA17 GLN 43 HG2 0.00 0.05 -0.15 -0.04 2.40 2.26 2jsxA17 GLN 43 HG3 0.00 -0.03 -0.46 -0.04 2.39 1.86 2jsxA17 GLN 43 HE21 0.00 -0.00 -0.09 -0.04 6.97 6.84 2jsxA17 GLN 43 HE22 0.00 0.00 -0.06 -0.04 7.69 7.60 2jsxA17 LEU 44 H 0.01 0.82 0.34 -0.55 8.37 8.99 2jsxA17 LEU 44 HA 0.00 0.12 1.12 -0.75 4.35 4.84 2jsxA17 LEU 44 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 2jsxA17 LEU 44 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 2jsxA17 LEU 44 HG 0.01 0.04 -0.35 -0.04 1.64 1.30 2jsxA17 LEU 44 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.77 2jsxA17 LEU 44 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2jsxA17 ILE 45 H 0.00 0.82 0.34 -0.55 8.25 8.86 2jsxA17 ILE 45 HA -0.00 0.29 1.05 -0.75 4.18 4.77 2jsxA17 ILE 45 HB -0.00 -0.11 0.35 -0.04 1.89 2.09 2jsxA17 ILE 45 HG12 -0.00 0.00 -0.07 -0.04 1.49 1.38 2jsxA17 ILE 45 HG13 -0.00 -0.01 0.00 -0.04 1.21 1.16 2jsxA17 ILE 45 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2jsxA17 ILE 45 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.79 2jsxA17 VAL 46 H -0.00 0.75 0.43 -0.55 8.24 8.87 2jsxA17 VAL 46 HA 0.00 0.11 1.10 -0.75 4.13 4.59 2jsxA17 VAL 46 HB 0.01 -0.03 0.10 -0.04 2.12 2.15 2jsxA17 VAL 46 HG13 0.03 0.02 -0.36 -0.04 0.97 0.62 2jsxA17 VAL 46 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.68 2jsxA17 VAL 47 H -0.01 0.90 0.40 -0.55 8.24 8.98 2jsxA17 VAL 47 HA -0.04 0.26 1.24 -0.75 4.13 4.83 2jsxA17 VAL 47 HB -0.04 -0.08 0.01 -0.04 2.12 1.97 2jsxA17 VAL 47 HG13 -0.04 0.02 0.06 -0.04 0.97 0.98 2jsxA17 VAL 47 HG23 -0.10 -0.00 -0.11 -0.04 0.95 0.70 2jsxA17 VAL 48 H -0.06 0.78 0.35 -0.55 8.24 8.76 2jsxA17 VAL 48 HA -0.03 0.44 1.19 -0.75 4.13 4.98 2jsxA17 VAL 48 HB -0.05 -0.05 0.09 -0.04 2.12 2.07 2jsxA17 VAL 48 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.67 2jsxA17 VAL 48 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.67 2jsxA17 GLU 49 H -0.07 0.78 0.29 -0.55 8.60 9.05 2jsxA17 GLU 49 HA -0.24 0.29 1.14 -0.75 4.29 4.73 2jsxA17 GLU 49 HB2 -1.29 -0.04 -0.08 -0.04 2.09 0.65 2jsxA17 GLU 49 HB3 -0.49 -0.04 -0.17 -0.04 1.99 1.24 2jsxA17 GLU 49 HG2 -0.17 0.19 0.10 -0.04 2.34 2.42 2jsxA17 GLU 49 HG3 -0.28 -0.04 0.05 -0.04 2.34 2.03 2jsxA17 ALA 50 H -0.03 0.70 0.29 -0.55 8.40 8.82 2jsxA17 ALA 50 HA 0.35 0.12 0.57 -0.75 4.34 4.62 2jsxA17 ALA 50 HB3 0.07 0.01 -0.13 -0.04 1.41 1.31 2jsxA17 GLU 51 H 0.14 0.16 0.13 -0.55 8.60 8.49 2jsxA17 GLU 51 HA 0.15 0.08 0.74 -0.75 4.29 4.51 2jsxA17 GLU 51 HB2 -0.06 0.04 0.09 -0.04 2.09 2.11 2jsxA17 GLU 51 HB3 0.01 -0.07 0.24 -0.04 1.99 2.12 2jsxA17 GLU 51 HG2 -0.00 -0.03 -0.16 -0.04 2.34 2.11 2jsxA17 GLU 51 HG3 -0.03 0.30 0.08 -0.04 2.34 2.65 2jsxA17 ASP 52 H 0.03 0.08 0.14 -0.55 8.40 8.10 2jsxA17 ASP 52 HA 0.00 0.15 0.43 -0.75 4.63 4.46 2jsxA17 ASP 52 HB2 0.00 0.12 0.14 -0.04 2.71 2.94 2jsxA17 ASP 52 HB3 0.00 -0.08 0.13 -0.04 2.70 2.72 2jsxA17 SER 53 H -0.02 0.22 0.22 -0.55 8.46 8.33 2jsxA17 SER 53 HA -0.07 0.17 0.38 -0.75 4.49 4.22 2jsxA17 SER 53 HB2 -0.04 -0.03 0.15 -0.04 3.95 3.99 2jsxA17 SER 53 HB3 -0.07 0.05 0.06 -0.04 3.93 3.93 2jsxA17 GLU 54 H -0.02 0.09 -0.15 -0.55 8.60 7.97 2jsxA17 GLU 54 HA -0.03 0.11 0.28 -0.75 4.29 3.90 2jsxA17 GLU 54 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 2jsxA17 GLU 54 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 2jsxA17 GLU 54 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 2jsxA17 GLU 54 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.25 2jsxA17 THR 55 H -0.01 -0.01 -0.35 -0.55 8.28 7.35 2jsxA17 THR 55 HA -0.01 0.10 0.40 -0.75 4.39 4.13 2jsxA17 THR 55 HB 0.02 0.15 0.09 -0.04 4.32 4.53 2jsxA17 THR 55 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 2jsxA17 LEU 56 H -0.02 0.44 -0.30 -0.55 8.37 7.95 2jsxA17 LEU 56 HA -0.03 0.08 0.25 -0.75 4.35 3.90 2jsxA17 LEU 56 HB2 -0.05 0.06 -0.07 -0.04 1.64 1.54 2jsxA17 LEU 56 HB3 -0.08 0.09 0.13 -0.04 1.64 1.74 2jsxA17 LEU 56 HG -0.10 -0.05 -0.24 -0.04 1.64 1.22 2jsxA17 LEU 56 HD13 -0.07 0.03 -0.16 -0.04 0.93 0.69 2jsxA17 LEU 56 HD23 -0.20 0.00 -0.15 -0.04 0.89 0.50 2jsxA17 ILE 57 H -0.06 0.72 -0.05 -0.55 8.25 8.31 2jsxA17 ILE 57 HA -0.07 0.01 0.27 -0.75 4.18 3.65 2jsxA17 ILE 57 HB -0.04 0.05 0.14 -0.04 1.89 1.99 2jsxA17 ILE 57 HG12 -0.07 -0.02 -0.00 -0.04 1.49 1.35 2jsxA17 ILE 57 HG13 -0.07 0.33 0.06 -0.04 1.21 1.49 2jsxA17 ILE 57 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 2jsxA17 ILE 57 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.68 2jsxA17 GLN 58 H -0.04 0.58 -0.18 -0.55 8.47 8.28 2jsxA17 GLN 58 HA -0.07 0.01 0.37 -0.75 4.36 3.91 2jsxA17 GLN 58 HB2 -0.03 0.11 0.12 -0.04 2.15 2.30 2jsxA17 GLN 58 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.95 2jsxA17 GLN 58 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.31 2jsxA17 GLN 58 HG3 -0.03 0.06 0.08 -0.04 2.39 2.46 2jsxA17 GLN 58 HE21 -0.02 0.26 -0.26 -0.04 6.97 6.91 2jsxA17 GLN 58 HE22 -0.01 -0.07 -0.12 -0.04 7.69 7.46 2jsxA17 THR 59 H -0.06 0.43 -0.37 -0.55 8.28 7.73 2jsxA17 THR 59 HA -0.16 0.05 0.48 -0.75 4.39 4.00 2jsxA17 THR 59 HB -0.04 0.10 0.06 -0.04 4.32 4.40 2jsxA17 THR 59 HG23 0.03 -0.02 -0.21 -0.04 1.22 0.97 2jsxA17 ILE 60 H -0.08 0.53 -0.16 -0.55 8.25 7.98 2jsxA17 ILE 60 HA -0.09 0.02 0.37 -0.75 4.18 3.73 2jsxA17 ILE 60 HB -0.07 0.13 0.11 -0.04 1.89 2.02 2jsxA17 ILE 60 HG12 -0.05 -0.04 -0.11 -0.04 1.49 1.24 2jsxA17 ILE 60 HG13 -0.07 0.31 -0.06 -0.04 1.21 1.35 2jsxA17 ILE 60 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2jsxA17 ILE 60 HD13 -0.07 -0.03 -0.17 -0.04 0.88 0.56 2jsxA17 GLU 61 H -0.10 0.64 -0.12 -0.55 8.60 8.47 2jsxA17 GLU 61 HA -0.08 0.03 0.41 -0.75 4.29 3.89 2jsxA17 GLU 61 HB2 -0.07 -0.00 0.04 -0.04 2.09 2.02 2jsxA17 GLU 61 HB3 -0.09 0.10 0.09 -0.04 1.99 2.05 2jsxA17 GLU 61 HG2 -0.07 0.02 -0.16 -0.04 2.34 2.09 2jsxA17 GLU 61 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.23 2jsxA17 SER 62 H -0.26 0.48 -0.33 -0.55 8.46 7.80 2jsxA17 SER 62 HA -0.34 0.01 0.37 -0.75 4.49 3.78 2jsxA17 SER 62 HB2 -0.83 0.32 0.20 -0.04 3.95 3.60 2jsxA17 SER 62 HB3 -2.13 -0.04 0.01 -0.04 3.93 1.72 2jsxA17 VAL 63 H -0.36 0.44 -0.32 -0.55 8.24 7.45 2jsxA17 VAL 63 HA 0.03 0.01 0.34 -0.75 4.13 3.76 2jsxA17 VAL 63 HB -0.09 0.32 0.17 -0.04 2.12 2.48 2jsxA17 VAL 63 HG13 0.01 -0.04 -0.16 -0.04 0.97 0.74 2jsxA17 VAL 63 HG23 0.00 0.04 -0.01 -0.04 0.95 0.94 2jsxA17 ARG 64 H -0.10 0.36 -0.43 -0.55 8.46 7.73 2jsxA17 ARG 64 HA -0.02 0.02 0.36 -0.75 4.34 3.95 2jsxA17 ARG 64 HB2 -0.05 0.14 0.06 -0.04 1.90 2.01 2jsxA17 ARG 64 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.77 2jsxA17 ARG 64 HG2 -0.03 -0.08 -0.04 -0.04 1.67 1.48 2jsxA17 ARG 64 HG3 -0.06 0.33 0.05 -0.04 1.67 1.96 2jsxA17 ARG 64 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 2jsxA17 ARG 64 HD3 -0.03 -0.05 -0.08 -0.04 3.22 3.01 2jsxA17 ASN 65 H -0.07 0.32 -0.72 -0.55 8.53 7.52 2jsxA17 ASN 65 HA 0.00 0.11 0.67 -0.75 4.76 4.79 2jsxA17 ASN 65 HB2 -0.05 0.16 0.15 -0.04 2.88 3.09 2jsxA17 ASN 65 HB3 0.03 -0.11 0.11 -0.04 2.79 2.77 2jsxA17 ASN 65 HD21 -0.08 0.53 -0.10 -0.04 7.03 7.34 2jsxA17 ASN 65 HD22 -0.04 -0.12 -0.11 -0.04 7.74 7.42 2jsxA17 VAL 66 H 0.04 0.36 -0.49 -0.55 8.24 7.60 2jsxA17 VAL 66 HA 0.09 -0.01 0.72 -0.75 4.13 4.18 2jsxA17 VAL 66 HB 0.08 0.17 0.14 -0.04 2.12 2.48 2jsxA17 VAL 66 HG13 0.06 -0.09 -0.06 -0.04 0.97 0.84 2jsxA17 VAL 66 HG23 0.27 0.03 -0.06 -0.04 0.95 1.15 2jsxA17 GLU 67 H 0.04 0.19 0.17 -0.55 8.60 8.46 2jsxA17 GLU 67 HA 0.02 0.12 0.27 -0.75 4.29 3.95 2jsxA17 GLU 67 HB2 0.02 0.00 0.02 -0.04 2.09 2.09 2jsxA17 GLU 67 HB3 0.02 0.06 0.14 -0.04 1.99 2.18 2jsxA17 GLU 67 HG2 0.03 -0.04 0.06 -0.04 2.34 2.34 2jsxA17 GLU 67 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.21 2jsxA17 GLY 68 H 0.03 0.06 -0.52 -0.55 8.43 7.45 2jsxA17 GLY 68 HA2 0.01 0.22 0.61 -0.51 4.01 4.34 2jsxA17 GLY 68 HA3 0.01 -0.11 0.26 -0.51 4.01 3.66 2jsxA17 VAL 69 H 0.02 0.56 -0.27 -0.55 8.24 8.00 2jsxA17 VAL 69 HA 0.01 0.05 0.69 -0.75 4.13 4.13 2jsxA17 VAL 69 HB 0.01 0.16 0.05 -0.04 2.12 2.30 2jsxA17 VAL 69 HG13 0.01 -0.03 -0.33 -0.04 0.97 0.58 2jsxA17 VAL 69 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 2jsxA17 LEU 70 H 0.01 0.64 0.39 -0.55 8.37 8.86 2jsxA17 LEU 70 HA 0.00 0.13 0.74 -0.75 4.35 4.47 2jsxA17 LEU 70 HB2 0.00 -0.01 0.18 -0.04 1.64 1.77 2jsxA17 LEU 70 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 2jsxA17 LEU 70 HG 0.01 0.06 -0.02 -0.04 1.64 1.64 2jsxA17 LEU 70 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 2jsxA17 LEU 70 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 2jsxA17 ALA 71 H 0.00 0.36 0.28 -0.55 8.40 8.50 2jsxA17 ALA 71 HA 0.00 0.18 0.82 -0.75 4.34 4.59 2jsxA17 ALA 71 HB3 0.00 0.00 -0.01 -0.04 1.41 1.37 2jsxA17 VAL 72 H -0.00 0.25 0.07 -0.55 8.24 8.01 2jsxA17 VAL 72 HA 0.00 0.40 1.12 -0.75 4.13 4.89 2jsxA17 VAL 72 HB 0.00 -0.00 -0.09 -0.04 2.12 1.99 2jsxA17 VAL 72 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 2jsxA17 VAL 72 HG23 -0.01 -0.01 -0.30 -0.04 0.95 0.59 2jsxA17 SER 73 H 0.00 0.68 0.24 -0.55 8.46 8.83 2jsxA17 SER 73 HA 0.00 0.12 0.73 -0.75 4.49 4.59 2jsxA17 SER 73 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2jsxA17 SER 73 HB3 0.00 -0.07 0.13 -0.04 3.93 3.95 2jsxA17 LEU 74 H 0.01 0.17 0.18 -0.55 8.37 8.18 2jsxA17 LEU 74 HA -0.00 0.16 0.80 -0.75 4.35 4.55 2jsxA17 LEU 74 HB2 -0.01 0.05 0.01 -0.04 1.64 1.66 2jsxA17 LEU 74 HB3 0.01 -0.01 0.17 -0.04 1.64 1.77 2jsxA17 LEU 74 HG -0.01 0.04 -0.12 -0.04 1.64 1.51 2jsxA17 LEU 74 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.78 2jsxA17 LEU 74 HD23 0.06 -0.03 -0.22 -0.04 0.89 0.65 2jsxA17 VAL 75 H -0.00 0.75 0.32 -0.55 8.24 8.76 2jsxA17 VAL 75 HA -0.01 0.15 0.93 -0.75 4.13 4.45 2jsxA17 VAL 75 HB -0.03 0.02 0.31 -0.04 2.12 2.38 2jsxA17 VAL 75 HG13 -0.08 -0.01 -0.03 -0.04 0.97 0.81 2jsxA17 VAL 75 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.77 2jsxA17 TYR 76 H 0.03 0.48 0.01 -0.55 8.29 8.26 2jsxA17 TYR 76 HA -0.24 0.06 0.31 -0.75 4.56 3.93 2jsxA17 TYR 76 HB2 -0.08 0.08 0.06 -0.04 3.06 3.07 2jsxA17 TYR 76 HB3 -0.05 -0.03 -0.05 -0.04 2.98 2.80 2jsxA17 TYR 76 HD2 -0.05 0.06 -0.06 -0.04 7.15 7.06 2jsxA17 TYR 76 HE2 -0.02 -0.04 0.01 -0.04 6.85 6.76 2jsxA17 HIS 77 H -0.77 0.15 0.11 -0.55 8.41 7.35 2jsxA17 HIS 77 HA -0.09 0.12 0.72 -0.75 4.63 4.64 2jsxA17 HIS 77 HB2 -0.25 -0.01 0.10 -0.04 3.26 3.06 2jsxA17 HIS 77 HB3 -0.11 0.11 0.04 -0.04 3.20 3.19 2jsxA17 HIS 77 HD2 -0.05 0.06 -0.10 -0.04 6.97 6.83 2jsxA17 HIS 77 HE1 -0.06 0.00 -0.02 -0.04 7.75 7.63 2jsxA17 GLN 78 H 0.07 0.15 0.17 -0.55 8.47 8.31 2jsxA17 GLN 78 HA 0.09 0.11 0.57 -0.75 4.36 4.37 2jsxA17 GLN 78 HB2 0.05 -0.15 0.09 -0.04 2.15 2.10 2jsxA17 GLN 78 HB3 0.07 0.07 0.09 -0.04 2.02 2.21 2jsxA17 GLN 78 HG2 0.04 -0.01 0.05 -0.04 2.40 2.43 2jsxA17 GLN 78 HG3 0.02 0.03 -0.42 -0.04 2.39 1.98 2jsxA17 GLN 78 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2jsxA17 GLN 78 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2jsxA17 GLN 79 H 0.05 0.11 0.13 -0.55 8.47 8.22 2jsxA17 GLN 79 HA 0.01 0.20 0.56 -0.75 4.36 4.38 2jsxA17 GLN 79 HB2 0.04 0.05 0.09 -0.04 2.15 2.29 2jsxA17 GLN 79 HB3 0.03 -0.04 0.10 -0.04 2.02 2.07 2jsxA17 GLN 79 HG2 0.02 0.01 0.01 -0.04 2.40 2.41 2jsxA17 GLN 79 HG3 0.02 -0.03 -0.10 -0.04 2.39 2.23 2jsxA17 GLN 79 HE21 0.00 0.02 0.05 -0.04 6.97 7.00 2jsxA17 GLN 79 HE22 0.01 -0.03 0.04 -0.04 7.69 7.67 2jsxA17 GLU 80 H 0.02 0.04 -0.09 -0.55 8.60 8.03 2jsxA17 GLU 80 HA 0.01 0.11 0.67 -0.75 4.29 4.33 2jsxA17 GLU 80 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 2jsxA17 GLU 80 HB3 0.01 -0.12 0.06 -0.04 1.99 1.90 2jsxA17 GLU 80 HG2 0.02 0.01 0.03 -0.04 2.34 2.35 2jsxA17 GLU 80 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 2jsxA17 GLU 81 H -0.00 0.41 0.14 -0.55 8.60 8.61 2jsxA17 GLU 81 HA -0.02 0.12 0.29 -0.75 4.29 3.93 2jsxA17 GLU 81 HB2 -0.03 0.02 0.02 -0.04 2.09 2.05 2jsxA17 GLU 81 HB3 -0.03 0.09 0.07 -0.04 1.99 2.08 2jsxA17 GLU 81 HG2 -0.01 -0.00 0.19 -0.04 2.34 2.48 2jsxA17 GLU 81 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2jsxA17 GLN 82 H -0.00 -0.02 -0.09 -0.55 8.47 7.82 2jsxA17 GLN 82 HA -0.00 0.18 0.70 -0.75 4.36 4.48 2jsxA17 GLN 82 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 2jsxA17 GLN 82 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 2jsxA17 GLN 82 HG2 -0.00 -0.08 -0.01 -0.04 2.40 2.27 2jsxA17 GLN 82 HG3 0.01 0.01 0.02 -0.04 2.39 2.38 2jsxA17 GLN 82 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2jsxA17 GLN 82 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 2jsxA17 GLY 83 H 0.01 -0.19 -0.25 -0.55 8.43 7.44 2jsxA17 GLY 83 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 2jsxA17 GLY 83 HA3 0.01 0.29 0.71 -0.51 4.01 4.50 2jsxA17 GLU 84 H 0.01 0.16 0.09 -0.55 8.60 8.31 2jsxA17 GLU 84 HA 0.01 0.08 0.72 -0.75 4.29 4.35 2jsxA17 GLU 84 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 2jsxA17 GLU 84 HB3 0.01 0.03 0.17 -0.04 1.99 2.15 2jsxA17 GLU 84 HG2 0.01 0.08 -0.22 -0.04 2.34 2.16 2jsxA17 GLU 84 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.24 2jsxA17 GLU 85 H 0.01 0.10 0.03 -0.55 8.60 8.20 2jsxA17 GLU 85 HA -0.01 0.24 0.94 -0.75 4.29 4.71 2jsxA17 GLU 85 HB2 0.00 0.08 -0.20 -0.04 2.09 1.93 2jsxA17 GLU 85 HB3 0.00 -0.09 0.10 -0.04 1.99 1.97 2jsxA17 GLU 85 HG2 -0.03 -0.00 -0.21 -0.04 2.34 2.05 2jsxA17 GLU 85 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.29 2jsxA17 THR 86 H 0.01 0.15 0.07 -0.55 8.28 7.96 2jsxA17 THR 86 HA -0.04 0.30 1.06 -0.75 4.39 4.95 2jsxA17 THR 86 HB -0.02 0.00 0.20 -0.04 4.32 4.46 2jsxA17 THR 86 HG23 -0.35 -0.02 -0.02 -0.04 1.22 0.79 2jsxA17 PRO 87 HA 0.05 0.17 0.69 -0.51 4.44 4.83 2jsxA17 PRO 87 HB2 0.02 0.04 0.15 -0.04 2.28 2.45 2jsxA17 PRO 87 HB3 0.02 0.00 0.06 -0.04 2.02 2.07 2jsxA17 PRO 87 HG2 0.01 0.05 -0.04 -0.04 2.03 2.01 2jsxA17 PRO 87 HG3 0.01 -0.01 -0.10 -0.04 2.03 1.90 2jsxA17 PRO 87 HD2 -0.00 0.12 0.04 -0.04 3.68 3.80 2jsxA17 PRO 87 HD3 -0.00 0.27 -0.27 -0.04 3.65 3.61 2jsxA17 ARG 88 H 0.05 0.04 -0.55 -0.55 8.46 7.44 2jsxA17 ARG 88 HA 0.05 0.17 0.62 -0.75 4.34 4.43 2jsxA17 ARG 88 HB2 0.01 -0.03 -0.12 -0.04 1.90 1.73 2jsxA17 ARG 88 HB3 0.05 0.07 -0.02 -0.04 1.80 1.85 2jsxA17 ARG 88 HG2 0.01 0.04 -0.06 -0.04 1.67 1.62 2jsxA17 ARG 88 HG3 -0.01 -0.07 -0.06 -0.04 1.67 1.50 2jsxA17 ARG 88 HD2 -0.07 -0.01 -0.03 -0.04 3.22 3.06 2jsxA17 ARG 88 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18 2jsxA17 SER 89 H 0.08 0.19 0.12 -0.55 8.46 8.31 2jsxA17 SER 89 HA 0.03 0.06 0.89 -0.75 4.49 4.72 2jsxA17 SER 89 HB2 0.12 0.04 0.23 -0.04 3.95 4.30 2jsxA17 SER 89 HB3 0.30 0.04 0.10 -0.04 3.93 4.34 2jsxA17 HIS 90 H -0.32 0.03 0.20 -0.55 8.41 7.77 2jsxA17 HIS 90 HA -0.01 0.28 0.80 -0.75 4.63 4.94 2jsxA17 HIS 90 HB2 -0.11 0.01 0.03 -0.04 3.26 3.16 2jsxA17 HIS 90 HB3 -0.09 0.03 -0.22 -0.04 3.20 2.87 2jsxA17 HIS 90 HD2 -0.19 0.24 -0.16 -0.04 6.97 6.81 2jsxA17 HIS 90 HE1 -0.20 -0.00 -0.03 -0.04 7.75 7.48 2jsxA17 HIS 91 H -0.73 -0.02 0.20 -0.55 8.41 7.32 2jsxA17 HIS 91 HA -0.21 0.15 0.54 -0.75 4.63 4.36 2jsxA17 HIS 91 HB2 -0.59 -0.01 0.07 -0.04 3.26 2.69 2jsxA17 HIS 91 HB3 -0.24 0.03 0.12 -0.04 3.20 3.06 2jsxA17 HIS 91 HD2 -0.18 0.03 0.00 -0.04 6.97 6.78 2jsxA17 HIS 91 HE1 -0.14 0.04 0.04 -0.04 7.75 7.64 2jsxA17 HIS 92 H -0.23 0.11 -0.33 -0.55 8.41 7.42 2jsxA17 HIS 92 HA -0.03 0.11 0.60 -0.75 4.63 4.56 2jsxA17 HIS 92 HB2 -0.52 -0.03 -0.04 -0.04 3.26 2.64 2jsxA17 HIS 92 HB3 -0.13 0.11 -0.05 -0.04 3.20 3.08 2jsxA17 HIS 92 HD2 0.17 0.05 -0.06 -0.04 6.97 7.08 2jsxA17 HIS 92 HE1 0.08 0.04 -0.03 -0.04 7.75 7.80 2jsxA17 HIS 93 H 0.14 0.01 0.09 -0.55 8.41 8.10 2jsxA17 HIS 93 HA 0.17 0.29 0.89 -0.75 4.63 5.22 2jsxA17 HIS 93 HB2 0.06 0.04 -0.10 -0.04 3.26 3.22 2jsxA17 HIS 93 HB3 0.06 -0.06 -0.05 -0.04 3.20 3.11 2jsxA17 HIS 93 HD2 0.07 0.05 -0.17 -0.04 6.97 6.88 2jsxA17 HIS 93 HE1 0.04 -0.02 0.02 -0.04 7.75 7.75 2jsxA17 HIS 94 H 0.06 -0.18 0.07 -0.55 8.41 7.82 2jsxA17 HIS 94 HA 0.15 -0.10 0.38 -0.75 4.63 4.30 2jsxA17 HIS 94 HB2 -0.02 0.26 0.05 -0.04 3.26 3.51 2jsxA17 HIS 94 HB3 0.04 0.01 -0.02 -0.04 3.20 3.19 2jsxA17 HIS 94 HD2 -0.00 0.08 -0.53 -0.04 6.97 6.47 2jsxA17 HIS 94 HE1 -0.20 0.01 -0.05 -0.04 7.75 7.47 2jsxA17 HIS 95 H 0.19 0.05 0.03 -0.55 8.41 8.14 2jsxA17 HIS 95 HA 0.05 0.04 0.18 -0.75 4.63 4.14 2jsxA17 HIS 95 HB2 0.06 0.22 -0.17 -0.04 3.26 3.33 2jsxA17 HIS 95 HB3 0.05 0.02 0.06 -0.04 3.20 3.28 2jsxA17 HIS 95 HD2 0.09 -0.13 -0.09 -0.04 6.97 6.80 2jsxA17 HIS 95 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72